[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite

C12H6BrFN2O3S — CID 145101567

IUPAC[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite
SMILESO=C(CBr)c1nc2c(=O)oc3ccccc3c2n1SF
InChIInChI=1S/C12H6BrFN2O3S/c13-5-7(17)11-15-9-10(16(11)20-14)6-3-1-2-4-8(6)19-12(9)18/h1-4H,5H2
InChIKeyMGXBMTODPQNTSY-UHFFFAOYSA-N
MW357.16 g/mol
LogP3.10
Rot. Bonds3

About [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite

[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite (PubChem CID 145101567) has the molecular formula C12H6BrFN2O3S and a molecular weight of 357.16 g/mol. Its IUPAC name is [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite
PubChem CID145101567
Molecular FormulaC12H6BrFN2O3S
Molecular Weight357.16 g/mol
Exact Mass355.93
IUPAC Name[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite
SMILESO=C(CBr)c1nc2c(=O)oc3ccccc3c2n1SF
InChIInChI=1S/C12H6BrFN2O3S/c13-5-7(17)11-15-9-10(16(11)20-14)6-3-1-2-4-8(6)19-12(9)18/h1-4H,5H2
InChIKeyMGXBMTODPQNTSY-UHFFFAOYSA-N
XLogP3.10
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite?
The IUPAC name of [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite (CID 145101567) is [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite.
What is the SMILES notation for [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite?
The canonical SMILES for [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite is O=C(CBr)c1nc2c(=O)oc3ccccc3c2n1SF.
What is the InChIKey of [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite?
The InChIKey is MGXBMTODPQNTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O3S/c13-5-7(17)11-15-9-10(16(11)20-14)6-3-1-2-4-8(6)19-12(9)18/h1-4H,5H2.
What are the key properties of [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite?
[2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite has a molecular weight of 357.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoacetyl)-4-oxochromeno[3,4-d]imidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 145101567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).